(4aR,4bR,7S,10aS)-7-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-9-one

C20H32O2 — CID 102251005

IUPAC(4aR,4bR,7S,10aS)-7-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-9-one
SMILESCC(C)[C@]1(O)C=C2C(=O)C[C@H]3C(C)(C)CCC[C@@]3(C)[C@H]2CC1
InChIInChI=1S/C20H32O2/c1-13(2)20(22)10-7-15-14(12-20)16(21)11-17-18(3,4)8-6-9-19(15,17)5/h12-13,15,17,22H,6-11H2,1-5H3/t15-,17-,19-,20+/m0/s1
InChIKeySWTZTWQASUSBIY-LWCVALJOSA-N
MW304.47 g/mol
LogP4.52
Rot. Bonds1

About (4aR,4bR,7S,10aS)-7-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-9-one

(4aR,4bR,7S,10aS)-7-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-9-one (PubChem CID 102251005) has the molecular formula C20H32O2 and a molecular weight of 304.47 g/mol. Its IUPAC name is (4aR,4bR,7S,10aS)-7-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-9-one.

Molecular Properties

Compound Name(4aR,4bR,7S,10aS)-7-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-9-one
PubChem CID102251005
Molecular FormulaC20H32O2
Molecular Weight304.47 g/mol
Exact Mass304.24
IUPAC Name(4aR,4bR,7S,10aS)-7-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-9-one
SMILESCC(C)[C@]1(O)C=C2C(=O)C[C@H]3C(C)(C)CCC[C@@]3(C)[C@H]2CC1
InChIInChI=1S/C20H32O2/c1-13(2)20(22)10-7-15-14(12-20)16(21)11-17-18(3,4)8-6-9-19(15,17)5/h12-13,15,17,22H,6-11H2,1-5H3/t15-,17-,19-,20+/m0/s1
InChIKeySWTZTWQASUSBIY-LWCVALJOSA-N
XLogP4.52
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.47
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (4aR,4bR,7S,10aS)-7-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-9-one with MolForge

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Related Compounds

(1R,4aS,4bS,7S,10aS)-7-hydroxy-1,4a-dimethyl-9-oxo-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid
CID 124871204
(1R,4aS,4bR,7S,10aR)-7-hydroxy-1,4a-dimethyl-9-oxo-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid
CID 26080058
2,7-dihydroxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-9-one
CID 163027027
4b,8,8-trimethyl-2-propan-2-yl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthrene-2,10-diol
CID 102239715
(1R,8aS)-5,5,8a-trimethyl-2-methylidene-3-oxo-1,4,4a,6,7,8-hexahydronaphthalene-1-carbaldehyde
CID 10263444
4-O-[(7-hydroxy-1,4a,10a-trimethyl-9-oxo-7-propan-2-yl-3,4,4b,5,6,10-hexahydro-2H-phenanthren-1-yl)methyl] 1-O-methyl butanedioate
CID 75179831
(1S,3aR,7aS)-4,4,7a-trimethyl-2-methylidene-1,3,3a,5,6,7-hexahydroinden-1-ol
CID 130977926
1-[(2R,4aS,4bR,8aR)-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl]ethane-1,2-diol
CID 102051967
(1R,2S,4aS,4bR,8aS)-4b,8,8-trimethyl-2-propan-2-yl-3,4,4a,5,6,7,8a,9,10,10a-decahydro-1H-phenanthrene-1,2-diol
CID 164613753
(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalene-1-carbaldehyde
CID 11390781
(1R,2S,8R,11S)-1,2,8-trihydroxy-12,12-dimethyl-6-propan-2-yltricyclo[9.4.0.03,8]pentadeca-3,6-dien-5-one
CID 101130133
1,2,8-trihydroxy-12,12-dimethyl-6-propan-2-yltricyclo[9.4.0.03,8]pentadeca-3,6-dien-5-one
CID 85350149

Frequently Asked Questions

What is the IUPAC name of (4aR,4bR,7S,10aS)-7-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-9-one?
The IUPAC name of (4aR,4bR,7S,10aS)-7-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-9-one (CID 102251005) is (4aR,4bR,7S,10aS)-7-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-9-one.
What is the SMILES notation for (4aR,4bR,7S,10aS)-7-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-9-one?
The canonical SMILES for (4aR,4bR,7S,10aS)-7-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-9-one is CC(C)[C@]1(O)C=C2C(=O)C[C@H]3C(C)(C)CCC[C@@]3(C)[C@H]2CC1.
What is the InChIKey of (4aR,4bR,7S,10aS)-7-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-9-one?
The InChIKey is SWTZTWQASUSBIY-LWCVALJOSA-N. The full InChI is InChI=1S/C20H32O2/c1-13(2)20(22)10-7-15-14(12-20)16(21)11-17-18(3,4)8-6-9-19(15,17)5/h12-13,15,17,22H,6-11H2,1-5H3/t15-,17-,19-,20+/m0/s1.
What are the key properties of (4aR,4bR,7S,10aS)-7-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-9-one?
(4aR,4bR,7S,10aS)-7-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-9-one has a molecular weight of 304.47 g/mol, XLogP of 4.52, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,4bR,7S,10aS)-7-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-9-one is sourced from PubChem (CID 102251005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).